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Xerophilusin B

CAT: 0804-HY-N11050Size: 1 EachDry Ice: NoHazardous: No
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Description
Xerophilusin B, an anticancer agent isolated from Isodon xerophilus, exhibits antiproliferative effects on esophageal squamous cell carcinoma (ESCC) cell lines, induces G2/M cell cycle arrest, and mediates apoptosis[1].
CAS Number
167894-15-7
UNSPSC
12352005
Target
Apoptosis
Type
Natural Products
Related Pathways
Apoptosis
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/xerophilusin-b.html
Solubility
10 mM in DMSO
Smiles
O[C@]12[C@]34[C@]5([H])[C@@]6(C(O[C@@]3([H])[C@](CC5)([H])C(C4=O)=C)([H])O2)[C@](C(C)(CCC6)C)([H])[C@@H]1O
Molecular Formula
C20H26O5
Molecular Weight
346.42
References & Citations
[1]Ran Yao, et al. Xerophilusin B induces cell cycle arrest and apoptosis in esophageal squamous cell carcinoma cells and does not cause toxicity in nude mice. J Nat Prod. 2015 Jan 23;78 (1) :10-6.
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

Xerophilusin B

xerophilusin B has been reported in Isodon adenolomus and Isodon xerophilus with data available.

CAS Number167894-15-7
PubChem CID44445767
IUPAC Name(1R,2S,5S,8R,9R,11S,13R,14S,15R)-13,14-dihydroxy-16,16-dimethyl-6-methylidene-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-7-one
Molecular FormulaC20H26O5
Molecular Weight346.4
XLogP1.9
Topological Polar Surface Area76
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count0
Heavy Atom Count25
Formal Charge0
Complexity730
SMILES
CC1(CCC[C@]23[C@@H]1[C@@H]([C@]4([C@]56[C@H]2CC[C@H]([C@H]5O[C@H]3O4)C(=C)C6=O)O)O)C
InChI
InChI=1S/C20H26O5/c1-9-10-5-6-11-18-8-4-7-17(2,3)12(18)14(22)20(23)19(11,13(9)21)15(10)24-16(18)25-20/h10-12,14-16,22-23H,1,4-8H2,2-3H3/t10-,11-,12+,14-,15+,16-,18+,19-,20-/m0/s1
InChIKey
ZKUQCTVJZQFAKY-KZAJDCQMSA-N
Chemical Structure
2D Structure
2D structure of Xerophilusin B
CAS: 167894-15-7
CID: 44445767
Formula: C20H26O5
MW: 346.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight346.4
XLogP31.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count0
Exact Mass346.17802393
Monoisotopic Mass346.17802393
Topological Polar Surface Area76 Ų
Heavy Atom Count25
Formal Charge0
Complexity730
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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